Spektraris NMR
Jaborosalactone Q
Common Name: Jaborosalactone Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H36O5/c1-14-11-24(32-26(31)19(14)13-28)15(2)20-7-8-21-18-12-23(30)17-5-4-6-22(29)25(17)16(18)9-10-27(20,21)3/h4-6,15-16,18,20-21,23-24,28-30H,7-13H2,1-3H3/t15-,16-,18+,20+,21-,23+,24+,27+/m0/s1
InChIKey: InChIKey=DWDKUUONJAYYQR-FNBOPWGFSA-N
Formula: C27H36O5
Molecular Weight: 440.572761
Exact Mass: 440.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Veleiro, A.S., Trocca, C.E., Burton, G., Oberti, J. Phytochemistry (1992) 31, 2550-1
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 155.1 |
| 2 (CH) | 115.5 |
| 3 (CH) | 126.8 |
| 4 (CH) | 122.5 |
| 5 (C) | 140 |
| 6 (CH) | 68.2 |
| 7 (CH2) | 34.2 |
| 8 (CH) | 32.9 |
| 9 (CH) | 44.4 |
| 10 (C) | 126.7 |
| 11 (CH2) | 25.8 |
| 12 (CH2) | 40.7 |
| 13 (C) | 43.8 |
| 14 (CH) | 54.6 |
| 15 (CH2) | 23.9 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 52.3 |
| 18 (CH3) | 12.5 |
| 20 (CH) | 38.8 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.8 |
| 23 (CH2) | 29.8 |
| 24 (C) | 153.5 |
| 25 (C) | 125.2 |
| 26 (C) | 167 |
| 27 (CH2) | 57.2 |
| 28 (CH3) | 20.1 |
